[lammps-users] LAMMPS potential for TB-SMA scheme

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1

Hi,

I am trying to model the incorporation of Cu atoms on Ag atoms (core) using MD
simulations.

The attractive energy term I am using is derived from electronic structure in
the tight-binding second-moment approximation scheme (TB-SMA).

The exact term is something like sqrt(z.exp[-2q(r/r0-1)])

The repulsive pairwise interaction is assumed to be of Born-Mayer type, which
is something like A.exp[-p(r/r0-1)].

Has anyone used these schemes with LAMMPS? If so, did you use one of the
existing potentials in LAMMPS or had to write a new one?

Any help on this would be greatly appreciated.

Thanks,
Sourav

2

The closest pair potentail is probably Buckingham, but it's not
the same. It's not hard to add a new pair potential by modifying
or deriving off an existing one. See the Section modify doc pages.

Steve